smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[NH]C4=C3C(NC=N4)=O | E473FCC4580DD295_27F8447EC9386D38_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC(=C(C=C3)Br)Cl | B37236F19CD7785F_AB64CC43D66F85AE_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CSC(=C3)C)=O | 0205962C7923ADA3_B95B5FB7E2BBA2D8_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C[N]3C)[NH]4)=O | ECC857EC514B6F9A_DAFC4CF24C796C59_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3(CNC3)OC4)=O | 44E4570A64BB7475_C1FC2BEDBD8CAAAE_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N](CC3CCCO3)N=N4 | 0F92339128AA222A_6F236AC6AA255C20_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=C(OC)C=C3)COC4=CC=CC=C4)=O | 4EBCD64D8F278CB2_C85E22A3254A0954_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=C(OC)C=C3)COC4=CC=C(C=C4)C)=O | 1F6216D45744E51F_8D10B1C06D7ED9D4_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C([N](CC)N=C3)C)=O | 8973D97C8FC736E8_5E57EF1E1DC9FE41_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=CC=NS3)=O | 2D6321C313A97591_A8E5B40DB922ACA2_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CSN=C3 | 01DD7AD7023E4E13_2B43280FA45FB2FB_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)[N]3C=C(N=N3)C4=NC=CC=C4)=O | AE8A58F1C8A1EDE1_47CF287D637453C7_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCCCCCCC3CC3 | 51B76067C23825CD_3D1D09C164B957CA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CC(C)(C)C3)C)=O | DF3B7F6907CAC13E_E1593DBD2DF5ACA6_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC4=C(C=C3)COCC4 | 7EB3ECB800A84FB1_9A5E06DE9B6C0070_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)[N]3C=C(N=N3)C4=CC=CS4)=O | 1CAC77E20487C0E0_842B3344A859CACB_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(CCC3=CC=CC=C3)CC4=CC=CC=C4 | 2434D2149732A0F3_6B654C7F073E98F3_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCC3)C4(CCC4)C=C | B24BDA90489AD844_15BF219FA0A96A77_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(CCCC)S3)=O | E6733DBA201BC8EF_D88C919F335256F8_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(SC)C(C)C)=O | 705A31623DC690C2_03B8E584D66008D2_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[C@@H]3CCCCN3)=O | A765AB539096519C_EDE1037356EB1221_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[C@@H]3CCCN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | 0F2B449E95FEA7E2_ACCAEDDFFBD7E5B9_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(OC=N3)C4=C(C=CC=C4)F | B26CD017849B8B73_9F8FB62006F74F3E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)C4=CN=CC=C4 | E08A0C82A91A740A_1DF2C9E463A2580D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=CSC(=C3)C)(C)C)=O | F5CC931B9B65C6B4_4264D65961FDD37F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CCN(CC3)C(=O)C#C)=O | 6D565A9219CB9CC8_CC74A413859CE421_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(F)C3=CC=C(C=C3)F | D0C55773D792859E_D433BFA71B57F57B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C4[N]3C(=C(C)S4)C)=O | 1601EE48C6FDE755_D78A63E0CFCF142E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=C(OC)C=C3)=O | 66192145EC3278A3_8DB22ADCBDD0D0AF_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C4SC=C[N]34 | 3B6D5C37FD657C0F_9E2926B0C0009E82_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=CC(=CN=C3)F)=O | 41387586D08EFEA8_AA1C89CCFB98FF47_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC=C(C=C3)C4CCC4 | 8C5168AD9F4AAFA4_5EFC89404E3E68D8_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCCN3CCC)=O | 49D7BB568CE7EBD5_46C2C65C593DE3EC_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3[S](NCC[N]3N=C4)(=O)=O | 146935F566DE95B1_191981C9C0A6176B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=CC(=CC(=C3)F)F)=O | EFF2C5F134541FCF_A7532A3F262C7D64_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC(=CC(=C3)OC)OC)=O | 8D8484C7332E1F04_7655B267D90429B7_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=CC3=NO4 | 65ED155CE18E01AA_6AB70CAA94933F50_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC4=NC3=C(C=CC=C3)S4 | 711B207B1A8272AB_3F532B12E5B547C5_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]4N(CC3=N[N](C)N=N3)CCC4)=O | 93BBDF3CBFB3B4F6_9E12EC01CD66F2BB_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=NC=C[N]3C)=O | 1E3644976B40B33F_0A23AA50387981D3_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CSCN3C(C)=O)=O | F7B72C787FECE957_A0F4854ECBB6CD24_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=N[N]3C(C)(C)C)=O | F98FD55A13A9E5A0_D31F242483A83B6E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(C3=CC=CC(=C3)OC)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | E93DB063FF74D8F5_68B75181EC0F655A_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN(CC#C)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5 | 9B85A79A107DE798_4534E5869BC2E679_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C4[N](C(=N3)C)CCCC4)=O | 0D00CCA2DC6712AE_28B3F2CB7A2AC619_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=C(C)C=C3)F)=O | A79AC81F3E8354C5_9E06B00BB6343733_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC(=CS3)C)=O | FDB29B3EFCE9C519_FCA93C62281D3680_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(C3(C)OCC3)C=C4)=O | 07D8536168266334_891EE3B9EADF5C6A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC(CC)(C)C)=O | C352E6BFE54BF42B_4213FC4256863482_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)(C)COCC3=CC=CC=C3)=O | FE40563EBA655C7C_F849A777D7E6EF1E_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)OC)C)=O | 246C83C5CE28191E_EF1B3C8606EE119C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OCCS3)=O | 3BC4D94E5BBDC310_F4DD7EC256330D60_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=CC(=C3)C(N)=O)=O | 881D4B89006E2503_365FAB96DCC93FCD_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(N3CCC(C)C3)C=C4)=O | C39CCC50C82D5C2B_230D2A96FF4241BF_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN4C(=O)C3=C(C=CC=C3)C4=O | DB7EA9B6A327FC7B_FF7F12C8209D72B3_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)C(=O)OC4 | C772FCAFA921ECFE_E77F1BC5CE5DDAAE_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=CC(=C3OC)C)=O | 8DE1B0C098922B7B_126FBB24A1E978A9_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=CC(=C3)[N](=O)=O)=O | 86929DDD4A6F7E1F_5848FD98A6C8A4CD_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(N3CCC(CC)(CC)C3)C=C4)=O | ECB93595931E74D6_B88149A15EE3DAC0_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)(C)C)ON=C3C4=CC=CC=C4)=O | 499FB91258633B20_E49CC5E7CADC8B00_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(OCCC)CCNCC3)=O | 850CC02383F130C0_CD541EA806A5F0BE_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](C(C)C)N=C3C)C)=O | 040BFE8D50B26AD5_ACBEDFC5930C04F9_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)C(=O)N4CCC(CC4)N=[N]#N | C64018E3E907794A_77A25D5FBD6B764E_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC(=N[NH]3)C4CC4 | EA56392EC5E704B5_CE801458FB3048A9_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N(C)C)C3=CSC=N3)=O | 144F8FDE21B77F04_7D34F6FDBF6A52E9_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=CC(=C(OC)C=C3)F)C)=O | 1FDCA8DE3730B5C4_90CC40DC839CAFCF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(N=NC(=C3C)C)C=C4)=O | 9D4CD93A903487FC_8B5F00C8A4CD78FF_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3SC=CC3=C(OC)C=C4)=O | 28EAE1E696993A58_B7DC57C73FD6D0BE_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3[C@H]4CCCO[C@@H]34 | DD14210F6555168A_706222E6550B499B_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3(C)CCCC3)=O | 0C308254F545CCAD_7F2FDD698111E8DD_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=NC=CC=C3 | 2E1E49C6C0F6287F_B28D33A1DE429DCF_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@@H](CN3)N=[N]#N)=O | B86297023E340B6C_2ABE6504C0BFC189_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3C[C@@H](CN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)N=[N]#N | 8DBB07994E299496_89104881B1F72B69_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@@H](CN3C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)N=[N]#N | 69886C146C49057A_B7A1CD4F07551F7E_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N]4C(=N3)C=NC=C4 | 4251257DA24F56D9_8BE097431B59E6DD_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CC(C)(C3)C4)=O | 72105BA4255FBD29_1FEE1E6EDDE1D74D_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=CC=C3C)=O | 6D562DD35FFF524A_4A6D297C9F49C80D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H](CN3)N=[N]#N)=O | A3906A3A5EDFF925_815FECEFC98DB60E_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4COC3=C(C=C(C=C3F)F)C4 | 880EBEDDAC4762B9_313474AE4F4DB5E1_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3NCCC(OC)C3)=O | EAA564B32E785BFA_19A9C84D13253DAF_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)[N]3C=C(N=N3)C4=CN=CC=C4)=O | AB3D82AED4EFAFE2_4066F37B1A76E49E_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C([N]4C=C(C3=C(OC)C=CC=C3)N=N4)(C)C)=O | 94D6ADCF9A37AB8F_64B72496E3C2C7BE_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCCOCC3 | CAED82BFB1F40DC0_9C1455AFC8CDF8B9_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]7C=C([C@@H]3CN(C[C@H]3OC)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)N=N7)=O | 31AB49177EB2A9D1_5E56C549A20BC1A2_6038_UN | 46 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(C(=CC=C3)Br)F | A9E05BA584515683_EEAB5C8AD59856AF_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CCCCO[Si](C(C)(C)C)(C)C)=O | CE1CC35B90690E98_64CEC1A663BB03C5_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[C@H]3CCCN3)=O | D98B3DE197F8203D_8B6EFDF7FF206AE8_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=CSN=C3)=O | 075FF1A0931E1A92_B9229CB25661158F_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=CC(=C(C=C3)F)Cl)=O | 0966E636D99AD044_1D691538776B712E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=CC(=C(C=C3)F)Cl)=O | F4BF26A6C10B37F3_A765EC5027DB7709_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=CN=CN=C3)=O | 6FF866DB766C73D2_FBA4F14A50BD2080_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(COC)CCCNC3)=O | 023E6E26452D1FD9_A17342A97CE702EA_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C4=C(CN3)N=CN=C4)=O | 5A2415C5DC71C54B_66218E7B431CB122_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(N3CCC(COC)C3)C=C4)=O | 0E0C0AC7C121F6B0_8AC9479BF40CD4A6_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=NC=C(C=C3)F | C9DFFF975B63DD0C_2F0B77313FA82389_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(NC)CCCC3)=O | 9B83BD15029D4288_237FD7BFB723D443_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(C3(CC)CC3)C=C4)=O | 0807E2E2861AC054_3B9E4F90DD8B8B69_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)C4(C)CC4)=O | E265A99D9A60D949_FB81475A3718CF2D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)(C)C)C=CC=N3)=O | F5AB2A80F7973230_1068A3AD98595D83_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC(=C(OC)C=C3)COC4=C(C=CC=C4)C)=O | 49F1D70AE9D02EAB_B67423DAA566009F_6038_UN | 35 |
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